polymlp-00073 (Be-2024-06-05)

Energy distribution

../../../../_images/distribution2297.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred122.png

Equation of state

../../../../_images/polymlp_eos122.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep122.png

Phonon density of states

../../../../_images/polymlp_phonon_dos122.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-3.72545

-3.7274

icsd-42679-[Sb(mP4)]

-3.72544

-3.72741

icsd-236858-[O8]

-3.72542

-3.7275

icsd-189460-[MnP]

-3.72542

-3.72742

icsd-652633-[Sm]

-3.70364

-3.70709

icsd-161381-[K(HP)]

-3.69526

-3.69582

icsd-52916-[La]

-3.69526

-3.69582

icsd-182587-[Nickeline-NiAs]

-3.69521

-3.69581

icsd-642937-[Mn(cP20)]

-3.65331

-3.64691

icsd-194468-[I2]

-3.64581

-3.64632

icsd-52914-[ccp-Cu]

-3.64581

-3.64631

icsd-104296-[Hg(LT)]

-3.64581

-3.64709

icsd-248500-[O2(mS4)]

-3.6458

-3.64629

icsd-57192-[Cs(tP8)]

-3.6458

-3.64634

icsd-653045-[Se(gamma)]

-3.6458

-3.64623

icsd-168172-[I(Immm)]

-3.6458

-3.64633

icsd-639810-[In]

-3.6458

-3.64632

icsd-189786-[Si(oS16)]

-3.6458

-3.64631

icsd-616526-[As]

-3.6458

-3.64623

icsd-157920-[IrV]

-3.6458

-3.64633

icsd-76166-[U(beta)-CrFe]

-3.6422

-3.64092

icsd-76041-[U(beta)]

-3.64219

-3.64092

icsd-280872-[Ta(tP30)]

-3.64215

-3.64087

icsd-109012-[Li(cI16)]

-3.63013

-3.62915

icsd-97742-[Sb2Te3]

-3.62674

-3.62728

icsd-182760-[C(C2/m)]

-3.62673

-3.62762

icsd-653381-[U]

-3.62673

-3.62719

icsd-653719-[Bi]

-3.62672

-3.62715

icsd-52412-[Sc]

-3.62672

-3.62719

icsd-656457-[Po(hR1)]

-3.62672

-3.62734

icsd-76156-[bcc-W]

-3.62672

-3.62874

icsd-31829-[Graphite(3R)]

-3.62672

-3.62703

icsd-648333-[Pa]

-3.62672

-3.62873

icsd-43216-[Sn(tI2)]

-3.62671

-3.62874

icsd-246446-[Bi(III)]

-3.6267

-3.62871

icsd-108326-[Cr3Si]

-3.62262

-3.62328

icsd-30606-[Se(beta)]

-3.61024

-3.61754

icsd-52501-[Te(mP4)]

-3.60176

-3.61387

icsd-27249-[CO]

-3.59993

-3.5997

icsd-26482-[N2(cP8)]

-3.59993

-3.59971

icsd-165725-[Co(tP28)]

-3.59686

-3.59928

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.58466

-3.58462

icsd-653797-[Pu(mS34)]

-3.57648

-3.57842

icsd-105489-[FeB]

-3.56368

-3.56563

icsd-37090-[S6]

-3.56203

-3.55552

icsd-248474-[Pu(oF8)]

-3.54532

-3.54154

icsd-56897-[SmNiSb]

-3.53713

-3.53777

icsd-187431-[CaHg2]

-3.53711

-3.53778

icsd-43251-[S8(Fddd)]

-3.5042

-3.5055

icsd-26463-[S12]

-3.48109

-3.48827

icsd-2091-[Se3S5]

-3.47535

-3.47722

icsd-189436-[B(tP50)]

-3.46263

-3.46357

icsd-43539-[Ga(Cmcm)]

-3.45193

-3.44512

icsd-24892-[N2]

-3.42124

-3.4202

icsd-644520-[N2(epsilon)]

-3.39658

-3.39693

icsd-609832-[P(black)]

-3.3937

-3.3961

icsd-15535-[O2(hR2)]

-3.29037

-3.28945

icsd-108682-[Pr(hP6)]

-3.29019

-3.29167

icsd-109028-[Bi(I4/mcm)]

-3.28511

-3.28635

icsd-182732-[BN(P1)]

-3.22078

-3.22104

icsd-109035-[Ca.15Sn.85]

-3.2207

-3.22074

icsd-162242-[Ca(III)]

-3.2207

-3.22096

icsd-109018-[Cs(HP)]

-3.11832

-3.11979

icsd-162256-[Ga]

-3.10772

-3.10663

icsd-236662-[Sn]

-3.00332

-3.00296

icsd-56503-[GaSb]

-3.00331

-3.00296

icsd-165132-[B28]

-3.00126

-2.99806

icsd-31170-[C(P63mc)]

-2.89893

-2.89935

icsd-193439-[Graphite(2H)]

-2.89892

-2.89935

icsd-62747-[B(hR12)]

-2.89072

-2.88909

icsd-188336-[(Ca8)xCa2]

-2.82779

-2.82617

icsd-28540-[H2]

-2.78939

-2.79166

icsd-109027-[Sr(HP)]

-2.72854

-2.72802

icsd-43211-[Po(alpha)]

-2.72341

-2.72506

icsd-181082-[C(P1)]

-2.72338

-2.72503

icsd-245950-[Ge(cF136)]

-2.38705

-2.38765

icsd-88820-[Si(HP)]

-2.32092

-2.32003

icsd-245956-[Ge]

-2.32078

-2.32006

icsd-173517-[Ge(HP)]

-2.31973

-2.31214

icsd-181908-[Si(I4/mmm)]

-2.14305

-2.14247

icsd-30101-[Wurtzite-ZnS(2H)]

-2.11756

-2.11684

icsd-167204-[Ge(hP8)]

-2.10152

-2.10333

icsd-41979-[Diamond-C(cF8)]

-2.09365

-2.09269

icsd-88815-[Graphite(oS16)]

-2.07294

-2.06764

icsd-185973-[C3N2]

-2.03616

-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6454

2.5011

2.5011

2.5011

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.5057

4.2194

4.2194

2.1067

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.54

3.1595

3.1595

3.1595

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.264

2.2576

2.2576

16.1454

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.6579

2.2549

2.2549

7.1895

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

117.859

4.9029

4.9029

4.9029

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

10.279

2.1743

2.1743

2.1743

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.54

3.1595

3.1595

3.1595

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.6454

2.5011

2.5011

2.5011

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

15.7953

2.2622

2.2622

3.564

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

112.7

137.5

137.5

0.0

0.0

0.0

137.5

112.7

137.5

0.0

0.0

0.0

137.5

137.5

112.7

0.0

0.0

0.0

0.0

0.0

0.0

173.8

0.0

0.0

0.0

0.0

0.0

0.0

173.8

0.0

0.0

0.0

0.0

0.0

0.0

173.8
Elastic constants [Sn]

1

2

3

4

5

6

93.2

155.2

32.5

0.0

0.0

0.0

155.2

93.2

32.5

0.0

0.0

0.0

32.5

32.5

305.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

159.4

98.9

98.9

0.0

0.0

0.0

98.9

159.4

98.9

0.0

0.0

0.0

98.9

98.9

159.4

0.0

0.0

0.0

0.0

0.0

0.0

147.1

0.0

0.0

0.0

0.0

0.0

0.0

147.1

0.0

0.0

0.0

0.0

0.0

0.0

147.1
Elastic constants [Sm]

1

2

3

4

5

6

353.9

40.8

42.1

16.1

0.0

0.0

40.8

351.4

42.1

0.0

0.0

0.0

42.1

42.1

361.0

0.1

0.0

0.0

16.1

0.0

0.1

154.0

0.0

0.0

0.0

0.0

0.0

0.0

154.2

15.5

0.0

0.0

0.0

0.0

15.5

141.8
Elastic constants [La]

1

2

3

4

5

6

358.8

58.7

56.1

0.0

0.0

0.0

58.7

358.9

56.0

0.0

0.0

0.0

56.1

56.0

383.3

0.0

0.0

0.0

0.0

0.0

0.0

150.1

0.0

0.0

0.0

0.0

0.0

0.0

150.4

0.0

0.0

0.0

0.0

0.0

0.0

138.9
Elastic constants [diamond]

1

2

3

4

5

6

7.0

74.1

74.1

0.0

0.0

0.0

74.1

7.0

74.1

0.0

0.0

0.0

74.1

74.1

7.0

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

8.1
Elastic constants [sc]

1

2

3

4

5

6

38.3

120.0

120.0

0.0

0.0

0.0

120.0

38.3

120.0

0.0

0.0

0.0

120.0

120.0

38.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

159.4

98.9

98.9

0.0

0.0

0.0

98.9

159.4

98.9

0.0

0.0

0.0

98.9

98.9

159.4

0.0

0.0

0.0

0.0

0.0

0.0

147.1

0.0

0.0

0.0

0.0

0.0

0.0

147.1

0.0

0.0

0.0

0.0

0.0

0.0

147.1
Elastic constants [bcc]

1

2

3

4

5

6

112.7

137.5

137.5

0.0

0.0

0.0

137.5

112.7

137.5

0.0

0.0

0.0

137.5

137.5

112.7

0.0

0.0

0.0

0.0

0.0

0.0

173.8

0.0

0.0

0.0

0.0

0.0

0.0

173.8

0.0

0.0

0.0

0.0

0.0

0.0

173.8
Elastic constants [hcp]

1

2

3

4

5

6

350.3

5.8

24.6

0.0

0.0

0.0

5.8

346.5

24.5

0.0

0.0

0.0

24.6

24.5

325.1

0.0

0.0

0.0

0.0

0.0

0.0

170.2

0.0

0.0

0.0

0.0

0.0

0.0

170.2

0.0

0.0

0.0

0.0

0.0

0.0

156.9