polymlp-00069 (Zr-2024-07-19)

Energy distribution

../../../../_images/distribution2833.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred658.png

Equation of state

../../../../_images/polymlp_eos658.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep658.png

Phonon density of states

../../../../_images/polymlp_phonon_dos658.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-56897-[SmNiSb]

-6.19454

-6.19554

icsd-187431-[CaHg2]

-6.19454

-6.19554

icsd-652876-[hcp-Mg]

-6.19033

-6.19571

icsd-189460-[MnP]

-6.19032

-6.19574

icsd-31692-[Pu(mP16)]

-6.19029

-6.19571

icsd-236858-[O8]

-6.1902

-6.19557

icsd-653381-[U]

-6.19011

-6.1955

icsd-42679-[Sb(mP4)]

-6.16925

-6.17972

icsd-652633-[Sm]

-6.16648

-6.17055

icsd-104296-[Hg(LT)]

-6.1564

-6.15722

icsd-52914-[ccp-Cu]

-6.1564

-6.1573

icsd-639810-[In]

-6.1564

-6.15721

icsd-52501-[Te(mP4)]

-6.15639

-6.15708

icsd-168172-[I(Immm)]

-6.15638

-6.15727

icsd-248500-[O2(mS4)]

-6.15637

-6.15709

icsd-189786-[Si(oS16)]

-6.15636

-6.15711

icsd-57192-[Cs(tP8)]

-6.15629

-6.15715

icsd-108682-[Pr(hP6)]

-6.15605

-6.1657

icsd-161381-[K(HP)]

-6.15515

-6.14857

icsd-52916-[La]

-6.15515

-6.14858

icsd-31170-[C(P63mc)]

-6.15454

-6.14818

icsd-2091-[Se3S5]

-6.14291

-6.14707

icsd-157920-[IrV]

-6.14005

-6.13544

icsd-109012-[Li(cI16)]

-6.13658

-6.15167

icsd-52412-[Sc]

-6.13466

-6.13359

icsd-43216-[Sn(tI2)]

-6.13465

-6.13419

icsd-246446-[Bi(III)]

-6.13463

-6.13419

icsd-648333-[Pa]

-6.13462

-6.1342

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

-6.13462

-6.13375

icsd-105489-[FeB]

-6.13437

-6.14298

icsd-248474-[Pu(oF8)]

-6.11741

-6.11407

icsd-97742-[Sb2Te3]

-6.11216

-6.11034

icsd-656457-[Po(hR1)]

-6.11207

-6.11103

icsd-644520-[N2(epsilon)]

-6.11207

-6.11067

icsd-76156-[bcc-W]

-6.11206

-6.11093

icsd-616526-[As]

-6.11205

-6.11117

icsd-194468-[I2]

-6.11205

-6.11011

icsd-642937-[Mn(cP20)]

-6.10314

-6.10576

icsd-30606-[Se(beta)]

-6.10152

-6.10579

icsd-26482-[N2(cP8)]

-6.09624

-6.09527

icsd-27249-[CO]

-6.09622

-6.09528

icsd-245956-[Ge]

-6.09453

-6.09946

icsd-76041-[U(beta)]

-6.07388

-6.08696

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

-6.07225

-6.07703

icsd-280872-[Ta(tP30)]

-6.07086

-6.07737

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

-6.06492

-6.06292

icsd-108326-[Cr3Si]

-6.05941

-6.05875

icsd-15535-[O2(hR2)]

-6.04199

-6.03518

icsd-31829-[Graphite(3R)]

-6.04192

-6.03527

icsd-24892-[N2]

-6.04169

-6.0518

icsd-43539-[Ga(Cmcm)]

-6.02519

-6.03078

icsd-189436-[B(tP50)]

-6.02331

-6.02294

icsd-188336-[(Ca8)xCa2]

-6.01914

-6.01815

icsd-609832-[P(black)]

-6.01914

-6.01817

icsd-165725-[Co(tP28)]

-6.00518

-6.00335

icsd-173517-[Ge(HP)]

-5.99322

-6.00358

icsd-28540-[H2]

-5.94455

-5.94415

icsd-43251-[S8(Fddd)]

-5.93995

-5.94197

icsd-165132-[B28]

-5.93726

-5.94742

icsd-167204-[Ge(hP8)]

-5.93614

-5.97271

icsd-37090-[S6]

-5.86407

-5.86549

icsd-26463-[S12]

-5.85031

-5.88865

icsd-162256-[Ga]

-5.82857

-5.82822

icsd-162242-[Ca(III)]

-5.82857

-5.82818

icsd-193439-[Graphite(2H)]

-5.82857

-5.82822

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

-5.82857

-5.82753

icsd-109018-[Cs(HP)]

-5.79086

-5.7913

icsd-653719-[Bi]

-5.73116

-5.73301

icsd-236662-[Sn]

-5.70869

-5.70531

icsd-56503-[GaSb]

-5.70869

-5.70532

icsd-62747-[B(hR12)]

-5.55629

-5.55358

icsd-43211-[Po(alpha)]

-5.31415

-5.31292

icsd-653045-[Se(gamma)]

-5.31415

-5.31346

icsd-182732-[BN(P1)]

-5.31415

-5.31274

icsd-181082-[C(P1)]

-5.3141

-5.31331

icsd-109027-[Sr(HP)]

-5.31388

-5.32522

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

-5.24733

-5.25991

icsd-182587-[Nickeline-NiAs]

-5.24342

-5.24205

icsd-185973-[C3N2]

-5.18012

-5.17545

icsd-88815-[Graphite(oS16)]

-5.12394

-5.12421

icsd-88820-[Si(HP)]

-4.72307

-4.71702

icsd-245950-[Ge(cF136)]

-4.65696

-4.65625

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

-3.79925

-3.79862

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

-3.78692

-3.78571

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

-3.7869

-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4111

3.7906

3.7906

3.1604

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.4417

5.5239

5.5239

3.0623

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4111

3.7906

3.7906

3.1604

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

209.0282

3.2158

3.2158

23.3404

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.9082

3.2074

3.2074

10.4284

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

241.1892

6.2247

6.2247

6.2247

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.487

2.9039

2.9039

2.9039

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.0491

4.5152

4.5152

4.5152

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.2767

3.5642

3.5642

3.5642

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.4854

3.2281

3.2281

5.1511

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

99.7

89.7

67.6

0.0

0.0

0.0

89.7

99.7

67.6

0.0

0.0

0.0

67.6

67.6

131.7

0.0

0.0

0.0

0.0

0.0

0.0

43.6

0.0

0.0

0.0

0.0

0.0

0.0

43.6

0.0

0.0

0.0

0.0

0.0

0.0

36.6
Elastic constants [Sn]

1

2

3

4

5

6

140.8

47.3

53.1

0.0

0.0

0.0

47.3

140.8

53.1

0.0

0.0

0.0

53.1

53.1

167.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

131.5

57.9

67.6

0.0

0.0

0.0

57.9

131.5

67.6

0.0

0.0

0.0

67.6

67.6

131.7

0.0

0.0

0.0

0.0

0.0

0.0

43.2

0.0

0.0

0.0

0.0

0.0

0.0

43.2

0.0

0.0

0.0

0.0

0.0

0.0

5.3
Elastic constants [Sm]

1

2

3

4

5

6

140.3

67.5

72.4

4.0

0.0

0.0

67.5

140.3

72.4

0.0

0.0

0.0

72.4

72.4

165.8

0.0

0.0

0.0

4.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

4.0

0.0

0.0

0.0

0.0

4.0

36.2
Elastic constants [La]

1

2

3

4

5

6

135.7

66.3

70.3

0.0

0.0

0.0

66.3

135.7

70.3

0.0

0.0

0.0

70.3

70.3

149.1

0.0

0.0

0.0

0.0

0.0

0.0

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

34.5
Elastic constants [diamond]

1

2

3

4

5

6

0.0

44.0

44.0

0.0

0.0

0.0

44.0

0.0

44.0

0.0

0.0

0.0

44.0

44.0

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

119.0

35.9

35.9

0.0

0.0

0.0

35.9

119.0

35.9

0.0

0.0

0.0

35.9

35.9

119.0

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 [fcc]

1

2

3

4

5

6

112.9

79.5

79.5

0.0

0.0

0.0

79.5

112.9

79.5

0.0

0.0

0.0

79.5

79.5

112.9

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7

0.0

0.0

0.0

0.0

0.0

0.0

38.7
Elastic constants [bcc]

1

2

3

4

5

6

94.7

117.0

117.0

0.0

0.0

0.0

117.0

94.7

117.0

0.0

0.0

0.0

117.0

117.0

94.7

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

30.5
Elastic constants [hcp]

1

2

3

4

5

6

151.1

69.4

75.8

0.0

0.0

0.0

69.4

151.1

75.8

0.0

0.0

0.0

75.8

75.8

205.0

0.0

0.0

0.0

0.0

0.0

0.0

29.4

0.0

0.0

0.0

0.0

0.0

0.0

29.3

0.0

0.0

0.0

0.0

0.0

0.0

40.7