polymlp-00100 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2806.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred631.png

Equation of state

../../../../_images/polymlp_eos631.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep631.png

Phonon density of states

../../../../_images/polymlp_phonon_dos631.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-2091-[Se3S5]

-6.46225

-6.46227

icsd-653719-[Bi]

-6.46225

-6.46248

icsd-105489-[FeB]

-6.45861

-6.45738

icsd-656457-[Po(hR1)]

-6.4586

-6.45828

icsd-97742-[Sb2Te3]

-6.4586

-6.45811

icsd-31829-[Graphite(3R)]

-6.4586

-6.45838

icsd-76156-[bcc-W]

-6.45859

-6.45811

icsd-43216-[Sn(tI2)]

-6.45859

-6.45811

icsd-52412-[Sc]

-6.45859

-6.45811

icsd-246446-[Bi(III)]

-6.45859

-6.45811

icsd-157920-[IrV]

-6.45859

-6.4581

icsd-648333-[Pa]

-6.45859

-6.4581

icsd-42679-[Sb(mP4)]

-6.45858

-6.4581

icsd-109012-[Li(cI16)]

-6.45857

-6.45755

icsd-194468-[I2]

-6.45854

-6.45805

icsd-30606-[Se(beta)]

-6.45854

-6.45808

icsd-76041-[U(beta)]

-6.41065

-6.41525

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

-6.41065

-6.41524

icsd-280872-[Ta(tP30)]

-6.41032

-6.4153

icsd-108326-[Cr3Si]

-6.40679

-6.4071

icsd-57192-[Cs(tP8)]

-6.38369

-6.38449

icsd-52501-[Te(mP4)]

-6.38102

-6.38617

icsd-639810-[In]

-6.37532

-6.37726

icsd-168172-[I(Immm)]

-6.37528

-6.37719

icsd-248474-[Pu(oF8)]

-6.36081

-6.3613

icsd-31692-[Pu(mP16)]

-6.35559

-6.35872

icsd-653381-[U]

-6.35545

-6.35894

icsd-52916-[La]

-6.34684

-6.34401

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

-6.34027

-6.3434

icsd-193439-[Graphite(2H)]

-6.34024

-6.34669

icsd-31170-[C(P63mc)]

-6.34015

-6.34669

icsd-56897-[SmNiSb]

-6.33825

-6.34058

icsd-187431-[CaHg2]

-6.33824

-6.34058

icsd-653797-[Pu(mS34)]

-6.33174

-6.32928

icsd-642937-[Mn(cP20)]

-6.2991

-6.29516

icsd-189786-[Si(oS16)]

-6.27289

-6.27214

icsd-108682-[Pr(hP6)]

-6.24989

-6.25205

icsd-248500-[O2(mS4)]

-6.24391

-6.24992

icsd-165725-[Co(tP28)]

-6.22985

-6.22777

icsd-236858-[O8]

-6.2216

-6.21734

icsd-15535-[O2(hR2)]

-6.22096

-6.22031

icsd-104296-[Hg(LT)]

-6.22095

-6.22027

icsd-653045-[Se(gamma)]

-6.22095

-6.22026

icsd-609832-[P(black)]

-6.21658

-6.21651

icsd-161381-[K(HP)]

-6.2112

-6.2138

icsd-616526-[As]

-6.20116

-6.20056

icsd-52914-[ccp-Cu]

-6.20116

-6.20096

icsd-652876-[hcp-Mg]

-6.20104

-6.20005

icsd-245956-[Ge]

-6.19523

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.18854

-6.18824

icsd-652633-[Sm]

-6.18217

-6.18209

icsd-43251-[S8(Fddd)]

-6.15614

-6.15656

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

-6.13485

-6.15817

icsd-165132-[B28]

-6.09641

-6.10195

icsd-37090-[S6]

-6.0904

-6.08857

icsd-24892-[N2]

-6.08794

-6.08788

icsd-173517-[Ge(HP)]

-6.07607

-6.08418

icsd-189460-[MnP]

-6.0486

-6.0497

icsd-236662-[Sn]

-6.02442

-6.02153

icsd-56503-[GaSb]

-6.02442

-6.02153

icsd-26463-[S12]

-6.01148

-6.02069

icsd-182732-[BN(P1)]

-6.00821

-6.09727

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

-6.0022

-6.00174

icsd-162242-[Ca(III)]

-6.00218

-6.00193

icsd-43539-[Ga(Cmcm)]

-5.98555

-5.98592

icsd-109018-[Cs(HP)]

-5.96397

-5.96667

icsd-189436-[B(tP50)]

-5.94571

-5.95028

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

-5.94006

-5.93956

icsd-162256-[Ga]

-5.93747

-5.93957

icsd-188336-[(Ca8)xCa2]

-5.83486

-5.83398

icsd-181082-[C(P1)]

-5.65425

-5.6546

icsd-28540-[H2]

-5.65424

-5.65283

icsd-43211-[Po(alpha)]

-5.65424

-5.65456

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

-5.65423

-5.6504

icsd-109027-[Sr(HP)]

-5.65421

-5.65306

icsd-62747-[B(hR12)]

-5.57928

-5.58107

icsd-167204-[Ge(hP8)]

-5.4702

-5.47147

icsd-88820-[Si(HP)]

-5.16647

-5.16502

icsd-644520-[N2(epsilon)]

-4.99749

-4.99929

icsd-245950-[Ge(cF136)]

-4.82779

-4.82888

icsd-88815-[Graphite(oS16)]

-4.55155

-4.55372

icsd-185973-[C3N2]

-4.24067

-4.22133

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

-4.15462

-4.15376

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

-4.12545

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.409

2.9779

2.9779

2.9779

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.5335

4.5911

4.5911

2.5872

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5616

4.382

4.382

2.379

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.5805

2.8686

2.8686

17.2013

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

107.3751

2.2788

5.145

9.1583

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

141.3087

5.2086

5.2086

5.2086

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.2764

2.4259

2.4259

2.4259

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.5944

3.7936

3.7936

3.7936

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.409

2.9779

2.9779

2.9779

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

230.3

137.9

137.9

0.0

0.0

0.0

137.9

230.3

137.9

0.0

0.0

0.0

137.9

137.9

230.3

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 [Sn]

1

2

3

4

5

6

305.9

125.0

137.0

0.0

0.0

0.0

125.0

305.9

137.0

0.0

0.0

0.0

137.0

137.0

366.0

0.0

0.0

0.0

0.0

0.0

0.0

46.0

0.0

0.0

0.0

0.0

0.0

0.0

46.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

247.6

185.6

161.0

0.0

5.1

0.0

185.6

242.5

147.7

0.0

10.6

0.0

161.0

147.7

278.3

0.0

0.0

0.0

0.0

0.0

0.0

31.2

0.0

0.0

5.1

10.6

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

67.8
Elastic constants [Sm]

1

2

3

4

5

6

213.7

171.7

169.9

6.0

0.0

0.0

171.7

213.7

169.9

0.0

0.0

0.0

169.9

169.9

178.7

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

6.0

21.2
Elastic constants [La]

1

2

3

4

5

6

214.1

117.3

158.7

0.0

0.0

0.0

117.3

260.9

126.5

0.0

0.0

0.0

158.7

126.5

213.3

0.0

0.0

0.0

0.0

0.0

0.0

47.1

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

20.7
Elastic constants [diamond]

1

2

3

4

5

6

0.0

101.9

101.9

0.0

0.0

0.0

101.9

0.0

101.9

0.0

0.0

0.0

101.9

101.9

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

325.4

63.5

63.5

0.0

0.0

0.0

63.5

325.4

63.5

0.0

0.0

0.0

63.5

63.5

325.4

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

6.1

251.8

251.8

0.0

0.0

0.0

251.8

6.1

251.8

0.0

0.0

0.0

251.8

251.8

6.1

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 [bcc]

1

2

3

4

5

6

230.3

137.9

137.9

0.0

0.0

0.0

137.9

230.3

137.9

0.0

0.0

0.0

137.9

137.9

230.3

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