polymlp-00281 (Hf-2024-06-05)

Energy distribution

../../../../_images/distribution2450.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred275.png

Equation of state

../../../../_images/polymlp_eos275.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep275.png

Phonon density of states

../../../../_images/polymlp_phonon_dos275.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48538

-6.48639

icsd-31692-[Pu(mP16)]

-6.48537

-6.48644

icsd-236858-[O8]

-6.48536

-6.48644

icsd-653381-[U]

-6.48536

-6.48639

icsd-652633-[Sm]

-6.45299

-6.45421

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

-6.44716

-6.44168

icsd-56897-[SmNiSb]

-6.44508

-6.44527

icsd-187431-[CaHg2]

-6.44508

-6.44529

icsd-31170-[C(P63mc)]

-6.43975

-6.4396

icsd-193439-[Graphite(2H)]

-6.43973

-6.43963

icsd-52916-[La]

-6.43287

-6.43309

icsd-161381-[K(HP)]

-6.43286

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43277

-6.433

icsd-30606-[Se(beta)]

-6.42399

-6.42373

icsd-52914-[ccp-Cu]

-6.41255

-6.41246

icsd-104296-[Hg(LT)]

-6.41255

-6.41214

icsd-168172-[I(Immm)]

-6.41255

-6.41228

icsd-15535-[O2(hR2)]

-6.41254

-6.41254

icsd-639810-[In]

-6.41254

-6.41228

icsd-248500-[O2(mS4)]

-6.41254

-6.41245

icsd-189786-[Si(oS16)]

-6.41253

-6.41226

icsd-108682-[Pr(hP6)]

-6.4123

-6.4119

icsd-109012-[Li(cI16)]

-6.38587

-6.38531

icsd-57192-[Cs(tP8)]

-6.3857

-6.38729

icsd-157920-[IrV]

-6.38503

-6.38438

icsd-245956-[Ge]

-6.37701

-6.37758

icsd-642937-[Mn(cP20)]

-6.34282

-6.34654

icsd-26482-[N2(cP8)]

-6.34276

-6.34359

icsd-27249-[CO]

-6.34275

-6.3436

icsd-246446-[Bi(III)]

-6.34015

-6.33998

icsd-52412-[Sc]

-6.34015

-6.34031

icsd-43216-[Sn(tI2)]

-6.34015

-6.33997

icsd-648333-[Pa]

-6.34015

-6.33999

icsd-105489-[FeB]

-6.34013

-6.34011

icsd-24892-[N2]

-6.336

-6.33659

icsd-653797-[Pu(mS34)]

-6.33471

-6.33601

icsd-248474-[Pu(oF8)]

-6.32496

-6.32432

icsd-76041-[U(beta)]

-6.30769

-6.30989

icsd-97742-[Sb2Te3]

-6.30503

-6.30482

icsd-76156-[bcc-W]

-6.30496

-6.30505

icsd-656457-[Po(hR1)]

-6.30496

-6.30483

icsd-31829-[Graphite(3R)]

-6.30495

-6.3048

icsd-644520-[N2(epsilon)]

-6.30493

-6.3048

icsd-194468-[I2]

-6.30486

-6.30482

icsd-43539-[Ga(Cmcm)]

-6.28721

-6.28892

icsd-280872-[Ta(tP30)]

-6.2787

-6.27855

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

-6.27845

-6.27854

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

-6.2648

-6.26471

icsd-52501-[Te(mP4)]

-6.25624

-6.25654

icsd-189436-[B(tP50)]

-6.25162

-6.25914

icsd-108326-[Cr3Si]

-6.24487

-6.24374

icsd-609832-[P(black)]

-6.23329

-6.23271

icsd-173517-[Ge(HP)]

-6.20527

-6.18739

icsd-2091-[Se3S5]

-6.18974

-6.19336

icsd-165725-[Co(tP28)]

-6.16199

-6.16613

icsd-43251-[S8(Fddd)]

-6.14598

-6.14621

icsd-37090-[S6]

-6.08537

-6.08237

icsd-26463-[S12]

-6.08305

-6.08611

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

-6.06019

-6.05935

icsd-42679-[Sb(mP4)]

-6.02619

-6.02717

icsd-165132-[B28]

-6.02065

-6.02314

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

-6.01799

-6.01797

icsd-162242-[Ca(III)]

-6.01799

-6.01772

icsd-189460-[MnP]

-6.01578

-6.01539

icsd-109018-[Cs(HP)]

-6.00729

-6.00794

icsd-653719-[Bi]

-5.8935

-5.89524

icsd-162256-[Ga]

-5.89221

-5.89288

icsd-56503-[GaSb]

-5.83347

-5.83357

icsd-236662-[Sn]

-5.83346

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76571

-5.76562

icsd-616526-[As]

-5.40644

-5.40617

icsd-109027-[Sr(HP)]

-5.40643

-5.40802

icsd-181082-[C(P1)]

-5.40643

-5.40802

icsd-43211-[Po(alpha)]

-5.40643

-5.40802

icsd-28540-[H2]

-5.40643

-5.40648

icsd-182732-[BN(P1)]

-5.40643

-5.40634

icsd-653045-[Se(gamma)]

-5.40643

-5.4062

icsd-88815-[Graphite(oS16)]

-5.31814

-5.31998

icsd-62747-[B(hR12)]

-4.99107

-4.99031

icsd-245950-[Ge(cF136)]

-4.77822

-4.77571

icsd-88820-[Si(HP)]

-4.68067

-4.67916

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

-3.85304

-3.85415

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

-3.85146

-3.85214

icsd-167204-[Ge(hP8)]

-3.8238

-3.82735

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

-3.79669

-3.79648

icsd-185973-[C3N2]

-3.55986

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1327

3.7301

3.7301

3.172

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.489

5.522

5.522

3.0004

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1327

3.7301

3.7301

3.172

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5469

3.1896

3.1896

10.1633

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.5162

6.4594

6.4594

6.4594

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.2913

2.8961

2.8961

2.8961

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.0779

4.466

4.466

4.466

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.0234

3.531

3.531

3.531

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.5041

3.1934

3.1934

5.0391

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

118.5

133.0

77.9

0.0

0.0

0.0

133.0

118.5

77.9

0.0

0.0

0.0

77.9

77.9

183.0

0.0

0.0

0.0

0.0

0.0

0.0

59.2

0.0

0.0

0.0

0.0

0.0

0.0

59.2

0.0

0.0

0.0

0.0

0.0

0.0

54.5
Elastic constants [Sn]

1

2

3

4

5

6

158.6

46.8

57.7

0.0

0.0

0.0

46.8

158.6

57.7

0.0

0.0

0.0

57.7

57.7

207.7

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

185.6

66.0

77.9

0.0

0.0

0.0

66.0

185.6

77.9

0.0

0.0

0.0

77.9

77.9

183.0

0.0

0.0

0.0

0.0

0.0

0.0

58.5

0.0

0.0

0.0

0.0

0.0

0.0

58.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

202.8

75.4

70.4

0.0

0.0

0.0

75.4

202.8

70.4

0.0

0.0

0.0

70.4

70.4

205.4

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

63.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

56.8

56.8

0.0

0.0

0.0

56.8

0.0

56.8

0.0

0.0

0.0

56.8

56.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8
Elastic constants [sc]

1

2

3

4

5

6

126.7

49.7

49.7

0.0

0.0

0.0

49.7

126.7

49.7

0.0

0.0

0.0

49.7

49.7

126.7

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

145.8

85.1

85.1

0.0

0.0

0.0

85.1

145.8

85.1

0.0

0.0

0.0

85.1

85.1

145.8

0.0

0.0

0.0

0.0

0.0

0.0

70.6

0.0

0.0

0.0

0.0

0.0

0.0

70.6

0.0

0.0

0.0

0.0

0.0

0.0

70.6
Elastic constants [bcc]

1

2

3

4

5

6

62.9

116.9

116.9

0.0

0.0

0.0

116.9

62.9

116.9

0.0

0.0

0.0

116.9

116.9

62.9

0.0

0.0

0.0

0.0

0.0

0.0

50.3

0.0

0.0

0.0

0.0

0.0

0.0

50.3

0.0

0.0

0.0

0.0

0.0

0.0

50.3
Elastic constants [hcp]

1

2

3

4

5

6

213.3

63.3

75.1

0.0

0.0

0.0

63.3

213.3

75.1

0.0

0.0

0.0

75.1

75.1

205.9

0.0

0.0

0.0

0.0

0.0

0.0

55.1

0.0

0.0

0.0

0.0

0.0

0.0

55.0

0.0

0.0

0.0

0.0

0.0

0.0

74.6